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A smarter way to streamline drug discovery

The use of AI to streamline drug discovery is exploding. Researchers are deploying machine-learning models to help them identify molecules, among billions of options, that might have the properties they are seeking to develop new medicines.

But there are so many variables to consider — from the price of materials to the risk of something going wrong — that even when scientists use AI, weighing the costs of synthesizing the best candidates is no easy task.

The myriad challenges involved in identifying the best and most cost-efficient molecules to test is one reason new medicines take so long to develop, as well as a key driver of high prescription drug prices.

To help scientists make cost-aware choices, MIT researchers developed an algorithmic framework to automatically identify optimal molecular candidates, which minimizes synthetic cost while maximizing the likelihood candidates have desired properties. The algorithm also identifies the materials and experimental steps needed to synthesize these molecules.
MIT News
MIT researchers have identified a new algorithmic framework that automatically identifies the best molecules to test for more streamlined drug discovery.
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